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	hartrees
Energy at 0K	-269.752480
Energy at 298.15K	-269.762136
HF Energy	-268.882907
Nuclear repulsion energy	234.608008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3022	5.24
2	A	3162	3012	15.13
3	A	3090	2944	18.68
4	A	3085	2938	5.83
5	A	1813	1727	147.77
6	A	1500	1428	1.17
7	A	1439	1371	0.02
8	A	1346	1282	0.53
9	A	1307	1245	1.53
10	A	1225	1166	0.07
11	A	1181	1125	0.09
12	A	1051	1001	0.69
13	A	962	916	0.11
14	A	927	883	0.36
15	A	830	791	1.03
16	A	718	684	1.20
17	A	556	529	3.58
18	A	262	250	0.12
19	B	3175	3024	21.58
20	B	3166	3016	21.33
21	B	3093	2946	32.34
22	B	3085	2938	8.32
23	B	1484	1414	5.13
24	B	1441	1373	19.24
25	B	1341	1277	3.78
26	B	1303	1241	11.92
27	B	1254	1194	8.81
28	B	1176	1120	58.64
29	B	1156	1101	0.46
30	B	986	939	9.81
31	B	922	878	0.41
32	B	859	818	9.44
33	B	579	552	2.03
34	B	471	448	4.78
35	B	449	428	2.89
36	B	96	92	3.67

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.142
C2	0.000	0.000	0.925
C3	0.000	1.242	0.022
C4	0.000	-1.242	0.022
C5	0.329	0.698	-1.375
C6	-0.329	-0.698	-1.375
H7	-1.025	1.661	0.046
H8	1.025	-1.661	0.046
H9	0.682	2.014	0.411
H10	-0.682	-2.014	0.411
H11	-0.028	1.343	-2.194
H12	0.028	-1.343	-2.194
H13	1.423	0.588	-1.487
H14	-1.423	-0.588	-1.487

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2175	2.4575	2.4575	3.6009	3.6009	2.8637	2.8637	2.7417	2.7417	4.5393	4.5393	3.9422	3.9422
C2	1.2175		1.5358	1.5358	2.4257	2.4257	2.1399	2.1399	2.1874	2.1874	3.3955	3.3955	2.8611	2.8611
C3	2.4575	1.5358		2.4848	1.5348	2.4135	1.1069	3.0786	1.1011	3.3497	2.2181	3.4050	2.1748	2.7661
C4	2.4575	1.5358	2.4848		2.4135	1.5348	3.0786	1.1069	3.3497	1.1011	3.4050	2.2181	2.7661	2.1748
C5	3.6009	2.4257	1.5348	2.4135		1.5434	2.1858	2.8405	2.2467	3.4013	1.1014	2.2197	1.1056	2.1762
C6	3.6009	2.4257	2.4135	1.5348	1.5434		2.8405	2.1858	3.4013	2.2467	2.2197	1.1014	2.1762	1.1056
H7	2.8637	2.1399	1.1069	3.0786	2.1858	2.8405		3.9026	1.7807	3.7086	2.4723	3.8919	3.0810	2.7505
H8	2.8637	2.1399	3.0786	1.1069	2.8405	2.1858	3.9026		3.7086	1.7807	3.8919	2.4723	2.7505	3.0810
H9	2.7417	2.1874	1.1011	3.3497	2.2467	3.4013	1.7807	3.7086		4.2527	2.7823	4.2994	2.4872	3.8477
H10	2.7417	2.1874	3.3497	1.1011	3.4013	2.2467	3.7086	1.7807	4.2527		4.2994	2.7823	3.8477	2.4872
H11	4.5393	3.3955	2.2181	3.4050	1.1014	2.2197	2.4723	3.8919	2.7823	4.2994		2.6865	1.7818	2.4851
H12	4.5393	3.3955	3.4050	2.2181	2.2197	1.1014	3.8919	2.4723	4.2994	2.7823	2.6865		2.4851	1.7818
H13	3.9422	2.8611	2.1748	2.7661	1.1056	2.1762	3.0810	2.7505	2.4872	3.8477	1.7818	2.4851		3.0797
H14	3.9422	2.8611	2.7661	2.1748	2.1762	1.1056	2.7505	3.0810	3.8477	2.4872	2.4851	1.7818	3.0797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.005	O1	C2	C4	126.005
C2	C3	C5	104.371	C2	C3	H7	107.024
C2	C3	H9	111.030	C2	C4	C6	104.371
C2	C4	H8	107.024	C2	C4	H10	111.030
C3	C2	C4	107.989	C3	C5	C6	103.270
C3	C5	H11	113.557	C3	C5	H13	109.841
C4	C6	C5	103.270	C4	C6	H12	113.557
C4	C6	H14	109.841	C5	C3	H7	110.629
C5	C3	H9	115.964	C5	C6	H12	113.065
C5	C6	H14	109.359	C6	C4	H8	110.629
C6	C4	H10	115.964	C6	C5	H11	113.065
C6	C5	H13	109.359	H7	C3	H9	107.505
H8	C4	H10	107.505	H11	C5	H13	107.672
H12	C6	H14	107.672

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)